Investigating the Relationship between Infrared Spectra of Shared Protons in Different Chemical Environments:  A Comparison of Protonated Diglyme and Protonated Water Dimer

2007 ◽  
Vol 111 (9) ◽  
pp. 1638-1647 ◽  
Author(s):  
Sven Lammers ◽  
Markus Meuwly
Keyword(s):  
Infrared Spectra ◽  
Water Dimer ◽  
The Relationship

scholarly journals Improvement of Prediction Errors Based on Standardized Infrared Spectra for a Calibration-free Approach

2021 ◽  
Vol 333 ◽  
pp. 06001
Author(s):  
Shojiro Shibayama ◽  
Kimito Funatsu
Keyword(s):  
Process Monitoring ◽  
Infrared Spectra ◽  
Predictive Models ◽  
Predictive Accuracy ◽  
Prediction Errors ◽  
Continuous Manufacturing ◽  
Operation Conditions ◽  
Calibration Models ◽  
Calibration Free ◽  
The Relationship

Continuous manufacturing (CM) in the pharmaceutical industry has been paid attention to, because it is expected to reduce the costs of manufacturing. One of technical hurdles in CM is establishment and maintenance of predictive models for process monitoring. Conventionally, calibration models with optic spectra such as infrared or Raman spectra have been used as the predictive models for process monitoring. The calibrated models predict product qualities such as active pharmaceutical ingredient’s content, moisture content, particle size, and so on. However, any changes in rots, ratio of ingredients, or operation conditions may affect the relationship between sensor information and the product qualities, which results in deterioration of predictive models. Operators must update calibration models to assure predictive accuracy; however, calibration always requires data acquisition. Thus, the use of calibration models intrinsically increases economical costs. To tackle this problem, the authors have been attempting to propose a calibration-free approach with infrared spectra, which employs an equation in physics. To apply the calibration-free approach to real processes, it is important that a model provides accurate and reliable prediction. In this study, we propose a method to improve predictive accuracy of a calibration-free approach after assessing predictive errors using a rational indicator. We verified that the post-processing method succeeded in non-ideal binary mixtures.

The Relationship between near Infrared Spectra of Radial Wood Surfaces and Wood Mechanical Properties

2001 ◽  
Vol 9 (4) ◽  
pp. 255-261 ◽  
Author(s):  
Wolfgang Gindl ◽  
Alfred Teischinger ◽  
Manfred Schwanninger ◽  
Barbara Hinterstoisser
Keyword(s):  
Mechanical Properties ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Near Infrared Spectra ◽  
The Relationship ◽  
Wood Surfaces

Spectra-Structure Correlations of Some Heterocyclic Pharmaceuticals

1965 ◽  
Vol 48 (3) ◽  
pp. 596-600
Author(s):  
Alma L Hayden ◽  
Millard Maienthal
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Magnetic Resonance Data ◽  
Structure Correlations ◽  
Group Frequency ◽  
Resonance Data ◽  
The Relationship ◽  
Related Compounds

Abstract The results of a study of the relationship between spectra and structure of zoxazolamine, methimazole, and some related compounds are presented. Group frequency assignments of the infrared spectra were clarified or confirmed by comparisons with ultraviolet, near infrared, and nuclear magnetic resonance data.

A data-driven near infrared calibration process including near infrared spectral thumbprints

2018 ◽  
Vol 26 (3) ◽  
pp. 169-185
Author(s):  
Sharon Nielsen ◽  
Kenneth G Russell ◽  
Alison Kelly ◽  
Glen Fox
Keyword(s):  
Infrared Spectra ◽  
Near Infrared ◽  
Calibration Model ◽  
Calibration Process ◽  
Near Infrared Spectra ◽  
Infrared Spectral ◽  
Highly Correlated ◽  
Complex Relationships ◽  
High Level ◽  
The Relationship

Near infrared spectra are highly correlated, complex and noisy, and potentially have many more predictor variables than are required to estimate a parsimonious calibration equation. It is difficult to appreciate the implication of pre-processing choices that are made during calibration, especially in connection with the relationship between the transformed data and the reference values. Graphical methods can be used to understand these relationships better and decisions made during the calibration process can be based on the data alone. In this paper, new graphical tools are introduced to help the researcher better understand these complex relationships in the data. When combined with the proposed algorithm to explore spectra in relation to calibration, these tools enable a parsimonious calibration model to be formed. The results from two different (diesel and wheat) near infrared spectra show that it is possible to form successful calibration equations based on the proposed algorithm, which includes the two new graphical tools. There is a high level of correlation between the results of the different transformations considered, suggesting that in terms of parsimony, developing a calibration using the raw spectra could provide the most judicious outcome.

Interstellar gas in the central region of the Galaxy

1967 ◽  
Vol 31 ◽  
pp. 239-251 ◽  
Author(s):  
F. J. Kerr
Keyword(s):  
Central Region ◽  
Galactic Plane ◽  
Neutral Hydrogen ◽  
Continuum Emission ◽  
Galactic Centre ◽  
Interstellar Gas ◽  
Hydrogen Recombination ◽  
The Galaxy ◽  
Centre Region ◽  
The Relationship

A review is given of information on the galactic-centre region obtained from recent observations of the 21-cm line from neutral hydrogen, the 18-cm group of OH lines, a hydrogen recombination line at 6 cm wavelength, and the continuum emission from ionized hydrogen.Both inward and outward motions are important in this region, in addition to rotation. Several types of observation indicate the presence of material in features inclined to the galactic plane. The relationship between the H and OH concentrations is not yet clear, but a rough picture of the central region can be proposed.

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